4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 363795
• 分子式: C16H17NO4S
• 平均质量: 319.37548
• 单一同位素质量: 319.08782903
• SMILES: c1(sc2c(c1C)cccc2)C(=O)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: O=C(c1sc2c(c1C)cccc2)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C16H17NO4S/c1-10-11-4-2-3-5-12(11)22-13(10)14(18)17-8-6-16(21,7-9-17)15(19)20/h2-5,21H,6-9H2,1H3,(H,19,20)
• InChIKey: MSNMHKMLTJXCJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[(3-methyl-1-benzothien-2-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.122535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42505926
• LogD (pH = 7.4): -1.2673246
• Log P: 1.8173139
• 摩尔折射率: 82.9439 cm^3
• 极化性: 32.582947 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.04
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 2